ABINIT Discussion Forums

Dear everyone,
Against the tutorial I do the Parallelism of response-function calculations course(tdfpt_02.in,...). It's no problem when no change introduced to the input files. But when I changed the qpt to a general one(e.g. from (qpt 0.25 -0.125 0.125 ) to ( qpt 0.01 0 0)),the abinit broken with not any hint.
Does anyone knows about the problem?
Thank you!

The last massege I obtained are gived by the mpi as showing below:

................
--- !WARNING
message: |
Restart of self-consistent calculation need translated wavefunctions.
src_file: m_header.F90
src_line: 3447
...

Indeed, critical differences between current calculation and
restart file have been detected in:
* the number, position, or weight of k-points
* the format of wavefunctions (istwfk)
================================================================================
-inwffil : will read wavefunctions from disk file tdfpt_02.i_WFQ
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 4 in communicator MPI_COMM_WORLD
with errorcode 14.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
DATA TYPE INFORMATION:

Dear onion2440,
When you have to perform a DFPT calculation at a general q-point, you have to generate a new ground state wavefunction that includes the k+q point by simply performing a non-self consistent calculation at k+q as discussed here:
http://www.abinit.org/doc/helpfiles/for ... elp.html#4
This is why you got an error message about the need of a "translated wavefunctions".

In any case it is good to read the whole discussion of this page:
http://www.abinit.org/doc/helpfiles/for ... _help.html

Let us know if this is fine now,
Best wishes,
Eric

ebousquet wrote:Dear onion2440,
When you have to perform a DFPT calculation at a general q-point, you have to generate a new ground state wavefunction that includes the k+q point by simply performing a non-self consistent calculation at k+q as discussed here:
http://www.abinit.org/doc/helpfiles/for ... elp.html#4
This is why you got an error message about the need of a "translated wavefunctions".

In any case it is good to read the whole discussion of this page:
http://www.abinit.org/doc/helpfiles/for ... _help.html

Let us know if this is fine now,
Best wishes,
Eric

Hi，In fact that is the tutorial RF1 tells one how to calculate the phonon frequency at a general q point (trf1_6.in,...), in the tutorial the q point is (0.1,0,0).Both serial and parallel abinit can calculate the phonon frequency at a general q point if we fisrt calculate the "translated wavefunctions" .
thank you.